ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

23359090

Analogs

23360639
23361817
23363139
23373905
20321860

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-1-[(2-chlorophenyl)methyl]-4-[(1-ethyl-4-piperidyl)amino]-N-isopropyl-pyrrolidine-2-carboxam (2S,4S)-1-[(2-chlorophenyl)methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.84	9.13	-82.61	4	5	2	50	409.018	7	↓ MOL2 SDF SMILES Flexibase

23359635

Analogs

23361945
23362327
23362519
23362810
19744834

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-1-[(4-chlorophenyl)methyl]-N-isopropyl-4-[(1-methyl-4-piperidyl)amino]pyrrolidine-2-carboxam (2S,4R)-1-[(4-chlorophenyl)methy…

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Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.51	9.17	-91.87	4	5	2	50	394.991	6	↓ MOL2 SDF SMILES Flexibase

23360279

Analogs

23362845
23363105
23363185
23373887
19837219

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-1-[(3-chlorophenyl)methyl]-N-isopropyl-4-[(1-methyl-4-piperidyl)amino]pyrrolidine-2-carboxam (2S,4S)-1-[(3-chlorophenyl)methy…

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Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.49	8.42	-88.9	4	5	2	50	394.991	6	↓ MOL2 SDF SMILES Flexibase

23360639

Analogs

23361817
23363139
23373905
23359090
20321860

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-1-[(2-chlorophenyl)methyl]-4-[(1-ethyl-4-piperidyl)amino]-N-isopropyl-pyrrolidine-2-carboxam (2S,4R)-1-[(2-chlorophenyl)methy…

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Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.84	9.62	-87.11	4	5	2	50	409.018	7	↓ MOL2 SDF SMILES Flexibase

23361817

Analogs

23373905
20599194
22911985

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-1-[(2-chlorophenyl)methyl]-N-ethyl-4-[(1-methyl-4-piperidyl)amino]pyrrolidine-2-carboxamide (2S,4S)-1-[(2-chlorophenyl)methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.16	7.63	-82.33	4	5	2	50	380.964	6	↓ MOL2 SDF SMILES Flexibase

23361945

Analogs

23362327
23362449
23362519
23362810
23359635

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-1-[(4-chlorophenyl)methyl]-N-ethyl-4-[(1-propyl-4-piperidyl)amino]pyrrolidine-2-carboxamide (2S,4R)-1-[(4-chlorophenyl)methy…

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Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.09	9.52	-93.18	4	5	2	50	409.018	8	↓ MOL2 SDF SMILES Flexibase

23362060

Analogs

23362071
23373994
23358286
22915883

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-1-[(2-chlorophenyl)methyl]-4-[(1-ethyl-4-piperidyl)amino]-N-(2-methoxyethyl)pyrrolidine-2-ca (2S,4S)-1-[(2-chlorophenyl)methy…

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Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.15	7.4	-82.2	4	6	2	59	425.017	9	↓ MOL2 SDF SMILES Flexibase

23362327

Analogs

23362449
23362519
23362810
23359635
23361945

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-1-[(4-chlorophenyl)methyl]-N,N-diethyl-4-[(1-ethyl-4-piperidyl)amino]pyrrolidine-2-carboxami (2S,4R)-1-[(4-chlorophenyl)methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.21	11.46	-91.29	3	5	2	41	423.045	8	↓ MOL2 SDF SMILES Flexibase

23362449

Analogs

23362810
23361945
23362327
20452256

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-1-[(4-chlorophenyl)methyl]-N-methyl-4-[(1-propyl-4-piperidyl)amino]pyrrolidine-2-carboxamide (2S,4S)-1-[(4-chlorophenyl)methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.72	8.67	-96.75	4	5	2	50	394.991	7	↓ MOL2 SDF SMILES Flexibase

23362502

Analogs

23363149
23363212
19837510
20351338

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-1-benzyl-N-ethyl-4-[(1-propyl-4-piperidyl)amino]pyrrolidine-2-carboxamide (2S,4R)-1-benzyl-N-ethyl-4-[(1-p…

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Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.41	9.14	-86.85	4	5	2	50	374.573	8	↓ MOL2 SDF SMILES Flexibase

23362519

Analogs

23362810
23359635
23361945

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-1-[(4-chlorophenyl)methyl]-N-isopropyl-4-[(1-propyl-4-piperidyl)amino]pyrrolidine-2-carboxam (2S,4R)-1-[(4-chlorophenyl)methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.39	10.46	-91.66	4	5	2	50	423.045	8	↓ MOL2 SDF SMILES Flexibase

23362810

Analogs

23359635
23361945

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-1-[(4-chlorophenyl)methyl]-N,N-diethyl-4-[(1-methyl-4-piperidyl)amino]pyrrolidine-2-carboxam (2S,4R)-1-[(4-chlorophenyl)methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.83	11.04	-95.09	3	5	2	41	409.018	7	↓ MOL2 SDF SMILES Flexibase

23362845

Analogs

23363105
23363185
23373887
19837219
23360279

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-1-[(3-chlorophenyl)methyl]-4-[(1-ethyl-4-piperidyl)amino]-N-isopropyl-pyrrolidine-2-carboxam (2S,4R)-1-[(3-chlorophenyl)methy…

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Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.86	9.58	-88.83	4	5	2	50	409.018	7	↓ MOL2 SDF SMILES Flexibase

23363105

Analogs

23363185
23373887
19837219
23360279
23362845

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-1-[(3-chlorophenyl)methyl]-N-isopropyl-4-[(1-methyl-4-piperidyl)amino]pyrrolidine-2-carboxam (2S,4R)-1-[(3-chlorophenyl)methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.49	9.17	-88.73	4	5	2	50	394.991	6	↓ MOL2 SDF SMILES Flexibase

23363139

Analogs

23373905
23359090
23360639

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-1-[(2-chlorophenyl)methyl]-N-isopropyl-4-[(1-propyl-4-piperidyl)amino]pyrrolidine-2-carboxam (2S,4R)-1-[(2-chlorophenyl)methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.34	10.51	-86.71	4	5	2	50	423.045	8	↓ MOL2 SDF SMILES Flexibase

23363146

Analogs

39544252

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-1-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(1-propyl-4-piperidyl)amino]pyrrolidine-2-c (2S,4S)-1-[(4-chlorophenyl)methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.70	8.25	-90.88	4	6	2	59	439.044	10	↓ MOL2 SDF SMILES Flexibase

23363149

Analogs

23363212
19837510
23362502

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-1-benzyl-N-isopropyl-4-[(1-methyl-4-piperidyl)amino]pyrrolidine-2-carboxamide (2S,4R)-1-benzyl-N-isopropyl-4-[…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.83	8.65	-87.43	4	5	2	50	360.546	6	↓ MOL2 SDF SMILES Flexibase

23363185

Analogs

23373887
23360279
23362663

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-1-[(3-chlorophenyl)methyl]-N,N-diethyl-4-[(1-methyl-4-piperidyl)amino]pyrrolidine-2-carboxam (2S,4R)-1-[(3-chlorophenyl)methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.81	11.15	-89.04	3	5	2	41	409.018	7	↓ MOL2 SDF SMILES Flexibase

23363212

Analogs

19837510
23362502
23363149

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-1-benzyl-N,N-diethyl-4-[(1-ethyl-4-piperidyl)amino]pyrrolidine-2-carboxamide (2S,4R)-1-benzyl-N,N-diethyl-4-[…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.53	11.08	-84.72	3	5	2	41	388.6	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 138877
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 138877 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=138877&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "138877"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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